Compound Detail
CHEMBL3589352
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Cc1ccc(OS(=O)(=O)C2CC3OC2C(c2ccc(NC(=O)CCCCCCC(=O)O)cc2)=C3c2ccc(O)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL3589352 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KIGLGVWDAXXJSO-UHFFFAOYSA-N |
4
Targets
6
Activities
3
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
605.7
MW (Da)
5.92
ALogP
7
HBA
3
HBD
139.2
PSA (Ų)
0.16
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.97
Ki 2 meas. best 7.06
EC50 1 meas. best 6.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor beta CHEMBL242 | Ki | 7.06 | 7.06 | 87.3 | 1 |
| Estrogen receptor CHEMBL206 | Ki | 6.74 | 6.74 | 182.3 | 1 |
| Estrogen receptor beta CHEMBL242 | EC50 | 6.28 | 6.28 | 520.0 | 1 |
| Estrogen receptor CHEMBL206 | IC50 | 5.97 | 5.97 | 1080.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.22 | 4.22 | 60500.0 | 1 |
| DU-145 CHEMBL613508 | IC50 | 4.09 | 4.09 | 80800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor beta | Ki | = | 87.32 | nM | 7.06 | Binding affinity to human ER-beta ligand binding domain after 2 hrs by competiti... | 25993269 |
| Estrogen receptor | Ki | = | 182.35 | nM | 6.74 | Binding affinity to human ER-alpha ligand binding domain after 2 hrs by competit... | 25993269 |
| Estrogen receptor beta | EC50 | = | 520.0 | nM | 6.28 | Agonist activity at ER-beta (unknown origin) transfected in HEK293T cells assess... | 25993269 |
| Estrogen receptor | IC50 | = | 1080.0 | nM | 5.97 | Antagonist activity at ER-alpha (unknown origin) transfected in HEK293T cells as... | 25993269 |
| MCF7 | IC50 | = | 60500.0 | nM | 4.22 | Antiproliferative activity against human MCF7 cells assessed as inhibition of ce... | 25993269 |
| DU-145 | IC50 | = | 80800.0 | nM | 4.09 | Antiproliferative activity against human DU145 cells assessed as inhibition of c... | 25993269 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25993269 | 10.1021/acs.jmedchem.5b00099 | Estrogen receptor | 5 |
| 25993269 | 10.1021/acs.jmedchem.5b00099 | Estrogen receptor beta | 5 |
| 25993269 | 10.1021/acs.jmedchem.5b00099 | Unchecked | 2 |
| 25993269 | 10.1021/acs.jmedchem.5b00099 | MCF7 | 1 |
| 25993269 | 10.1021/acs.jmedchem.5b00099 | DU-145 | 1 |
| 25993269 | 10.1021/acs.jmedchem.5b00099 | Vero | 1 |
Data from ChEMBL 36 via Core Engine